MassBank Record: EA282411



 Dextromethorphan; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA282411
RECORD_TITLE: Dextromethorphan; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2824

CH$NAME: Dextromethorphan CH$NAME: DXM CH$NAME: (14alpha)-3-Methoxy-17-methylmorphinan CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C18H25NO CH$EXACT_MASS: 271.1936 CH$SMILES: O(c1ccc3c(c1)[C@@]24[C@@H]([C@H](N(CC2)C)C3)CCCC4)C CH$IUPAC: InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1 CH$LINK: CAS 125-71-3 CH$LINK: KEGG D03742 CH$LINK: PUBCHEM CID:6916184 CH$LINK: INCHIKEY MKXZASYAUGDDCJ-NJAFHUGGSA-N CH$LINK: CHEMSPIDER 13109865
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.6 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 272.2015 MS$FOCUSED_ION: PRECURSOR_M/Z 272.2009 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-02mi-0490000000-ddc598f28e1a4f9008d1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0652 C3H8N+ 1 58.0651 0.42 69.07 C5H9+ 1 69.0699 1.5 79.054 C6H7+ 1 79.0542 -2.49 81.0698 C6H9+ 1 81.0699 -0.58 91.0541 C7H7+ 1 91.0542 -0.95 93.0699 C7H9+ 1 93.0699 0.14 95.0854 C7H11+ 1 95.0855 -1.75 121.0647 C8H9O+ 1 121.0648 -0.51 132.0569 C9H8O+ 1 132.057 -0.73 135.0804 C9H11O+ 1 135.0804 -0.23 144.0568 C10H8O+ 1 144.057 -1.08 145.0649 C10H9O+ 1 145.0648 0.68 147.0804 C10H11O+ 1 147.0804 -0.21 158.072 C11H10O+ 1 158.0726 -3.77 159.0803 C11H11O+ 1 159.0804 -0.7 161.0958 C11H13O+ 1 161.0961 -1.93 171.0804 C12H11O+ 1 171.0804 -0.18 173.096 C12H13O+ 1 173.0961 -0.41 185.0962 C13H13O+ 1 185.0961 0.37 187.1119 C13H15O+ 1 187.1117 0.74 198.1038 C14H14O+ 1 198.1039 -0.64 199.1117 C14H15O+ 1 199.1117 -0.31 200.1196 C14H16O+ 1 200.1196 0.12 213.1274 C15H17O+ 1 213.1274 0.18 215.1431 C15H19O+ 1 215.143 0.18 241.1586 C17H21O+ 1 241.1587 -0.42 272.201 C18H26NO+ 1 272.2009 0.51 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 58.0652 9943.4 3 69.07 13527.9 4 79.054 9668.6 3 81.0698 21444.1 7 91.0541 14856.2 5 93.0699 10073.8 3 95.0854 11782.9 4 121.0647 289380.7 103 132.0569 38779.8 13 135.0804 84190.5 30 144.0568 19497.2 6 145.0649 23993.9 8 147.0804 1358726 486 158.072 18067.2 6 159.0803 415872.8 148 161.0958 27144.7 9 171.0804 476729.5 170 173.096 405100.4 145 185.0962 25355.8 9 187.1119 18095.3 6 198.1038 135540.6 48 199.1117 105559.4 37 200.1196 16160.3 5 213.1274 2113394.3 756 215.1431 2220168.2 794 241.1586 88014.5 31 272.201 2790784.1 999 //